Materials Data on Zr54Os17 by Materials Project

Abstract

Zr54Os17 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are twelve inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to four Os atoms. There are a spread of Zr–Os bond distances ranging from 3.03–3.21 Å. In the second Zr site, Zr is bonded in a distorted linear geometry to two Os atoms. There are one shorter (2.90 Å) and one longer (2.96 Å) Zr–Os bond lengths. In the third Zr site, Zr is bonded in a distorted linear geometry to two Os atoms. There are one shorter (2.56 Å) and one longer (2.97 Å) Zr–Os bond lengths. In the fourth Zr site, Zr is bonded in a distorted linear geometry to two Os atoms. There are one shorter (2.79 Å) and one longer (2.95 Å) Zr–Os bond lengths. In the fifth Zr site, Zr is bonded in a 4-coordinate geometry to four Os atoms. There are a spread of Zr–Os bond distances ranging from 2.78–2.85 Å. In the sixth Zr site, Zr is bonded in a 1-coordinate geometry to one Zr and two Os atoms. The Zr–Zr bond length is 3.28 Å. There are one shorter (2.69 Å) and one longer (3.06 Å) Zr–Os bond lengths. In the seventh Zr site, Zr is bonded in a 1-coordinate geometry to four Os atoms. There are a spread of Zr–Os bond distances ranging from 2.63–3.06 Å. In the eighth Zr site, Zr is bonded in a distorted linear geometry to two equivalent Os atoms. Both Zr–Os bond lengths are 2.86 Å. In the ninth Zr site, Zr is bonded in a 12-coordinate geometry to two equivalent Zr and five Os atoms. Both Zr–Zr bond lengths are 3.22 Å. There are a spread of Zr–Os bond distances ranging from 2.76–2.88 Å. In the tenth Zr site, Zr is bonded in a 4-coordinate geometry to eleven Zr and four Os atoms. There are one shorter (3.11 Å) and four longer (3.31 Å) Zr–Zr bond lengths. There are two shorter (3.12 Å) and two longer (3.32 Å) Zr–Os bond lengths. In the eleventh Zr site, Zr is bonded in a 4-coordinate geometry to four Os atoms. There are two shorter (2.89 Å) and two longer (3.17 Å) Zr–Os bond lengths. In the twelfth Zr site, Zr is bonded in a 1-coordinate geometry to one Zr and four Os atoms. There are a spread of Zr–Os bond distances ranging from 2.89–3.15 Å. There are six inequivalent Os sites. In the first Os site, Os is bonded in a cuboctahedral geometry to twelve Zr atoms. In the second Os site, Os is bonded in a 12-coordinate geometry to eleven Zr and one Os atom. The Os–Os bond length is 2.96 Å. In the third Os site, Os is bonded in a 12-coordinate geometry to ten Zr and two equivalent Os atoms. In the fourth Os site, Os is bonded in a 9-coordinate geometry to nine Zr atoms. In the fifth Os site, Os is bonded in a 12-coordinate geometry to eleven Zr and one Os atom. The Os–Os bond length is 2.83 Å. In the sixth Os site, Os is bonded to ten Zr and two equivalent Os atoms to form distorted edge-sharing OsZr10Os2 cuboctahedra.